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LE3
LE3
表記:N-{4-[(R)-methylsulfinyl]butyl}thioformamide
組成式:C6 H13 N O S2
SMILES:O=S(CCCCNC=S)C
InChi:InChI=1S/C6H13NOS2/c1-10(8)5-3-2-4-7-6-9/h6H,2-5H2,1H3,(H,7,9)/t10-/m1/s1
別名:L-Sulforaphane, bound form
定義日:2011-07-08
最終更新日:2024-09-27
公開日:2012-09-28
識別子（ID）:N-{4-[(R)-methylsulfinyl]butyl}thioformamide
TYE
TYE
表記:4-[(2S)-2-amino-3-hydroxypropyl]phenol
組成式:C9 H13 N O2
SMILES:Oc1ccc(cc1)CC(N)CO
InChi:InChI=1S/C9H13NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,8,11-12H,5-6,10H2/t8-/m0/s1
別名:tyrosinol
定義日:2010-10-11
最終更新日:2024-09-27
識別子（ID）:4-[(2S)-2-amino-3-hydroxypropyl]phenol
QQ0
QQ0
表記:4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzenesulfonamide
組成式:C10 H13 N O3 S2
SMILES:CN(CCS)[S](=O)(=O)c1ccc(C=O)cc1
InChi:InChI=1S/C10H13NO3S2/c1-11(6-7-15)16(13,14)10-4-2-9(8-12)3-5-10/h2-5,8,15H,6-7H2,1H3
定義日:2022-11-10
最終更新日:2024-09-27
公開日:2023-03-29
識別子（ID）:4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzenesulfonamide
CGU
CGU
表記:GAMMA-CARBOXY-GLUTAMIC ACID
組成式:C6 H9 N O6
SMILES:O=C(O)C(C(=O)O)CC(N)C(=O)O
InChi:InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:(3S)-3-aminopropane-1,1,3-tricarboxylic acid
TYF
TYF
表記:(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
組成式:C9 H10 O4
SMILES:O=C(O)C(O)Cc1ccc(O)cc1
InChi:InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m0/s1
定義日:2013-10-01
最終更新日:2024-09-27
公開日:2013-10-30
識別子（ID）:(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
SQ3
SQ3
表記:(1R,2S,5S)-3-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C23 H29 Cl2 N3 O5
SMILES:CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)COc1ccc(Cl)cc1Cl
InChi:InChI=1S/C23H29Cl2N3O5/c1-23(2)15-9-28(18(30)11-33-17-4-3-13(24)8-16(17)25)20(19(15)23)22(32)27-14(10-29)7-12-5-6-26-21(12)31/h3-4,8,12,14-15,19-20,29H,5-7,9-11H2,1-2H3,(H,26,31)(H,27,32)/t12-,14-,15-,19-,20-/m0/s1
定義日:2023-08-28
最終更新日:2024-09-27
公開日:2024-08-28
識別子（ID）:(1R,2S,5S)-3-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CGV
CGV
表記:S-[(R)-carboxy(hydroxy)methyl]-L-cysteine
組成式:C5 H9 N O5 S
SMILES:O=C(O)C(O)SCC(C(=O)O)N
InChi:InChI=1S/C5H9NO5S/c6-2(3(7)8)1-12-5(11)4(9)10/h2,5,11H,1,6H2,(H,7,8)(H,9,10)/t2-,5+/m0/s1
定義日:2014-01-22
最終更新日:2024-09-27
公開日:2014-10-15
識別子（ID）:S-[(R)-carboxy(hydroxy)methyl]-L-cysteine
TYI
TYI
表記:3,5-DIIODOTYROSINE
組成式:C9 H9 I2 N O3
SMILES:Ic1cc(cc(I)c1O)CC(C(=O)O)N
InChi:InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:3,5-diiodo-L-tyrosine
TYJ
TYJ
表記:2,5-dihydroxy-N-methyl-L-tyrosine
組成式:C10 H13 N O5
SMILES:O=C(O)C(NC)Cc1c(O)cc(O)c(O)c1
InChi:InChI=1S/C10H13NO5/c1-11-6(10(15)16)2-5-3-8(13)9(14)4-7(5)12/h3-4,6,11-14H,2H2,1H3,(H,15,16)/t6-/m0/s1
定義日:2011-02-09
最終更新日:2024-09-27
識別子（ID）:2,5-dihydroxy-N-methyl-L-tyrosine
RIB
RIB
表記:alpha-D-ribofuranose
組成式:C5 H10 O5
SMILES:OC1C(OC(O)C1O)CO
InChi:InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5+/m1/s1
別名:alpha-D-ribose
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:alpha-D-ribofuranose
SQ6
SQ6
表記:2,2'-azanediyldiacetic acid
組成式:C4 H7 N O4
SMILES:O=C(O)CNCC(=O)O
InChi:InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)
定義日:2022-07-07
最終更新日:2024-09-27
公開日:2022-12-07
識別子（ID）:2,2'-azanediyldiacetic acid
LEA
LEA
表記:PENTANOIC ACID
組成式:C5 H10 O2
SMILES:O=C(O)CCCC
InChi:InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
別名:VALERIC ACID
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:pentanoic acid
JQG
JQG
表記:(2~{R})-~{N}-[3-[2-[[(2~{S})-2-formamido-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-butanamide
組成式:C17 H32 N4 O9 P
SMILES:CC(C)[CH](NC=O)C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)=O
InChi:InChI=1S/C17H32N4O9P/c1-11(2)13(21-10-22)15(25)20-8-7-18-12(23)5-6-19-16(26)14(24)17(3,4)9-30-31(27,28)29/h10-11,13-14,24H,5-9H2,1-4H3,(H,18,23)(H,19,26)(H,20,25)(H,21,22)(H,27,28,29)/t13-,14-/m0/s1
定義日:2018-09-13
最終更新日:2024-09-27
公開日:2019-11-20
識別子（ID）:(2~{R})-~{N}-[3-[2-[[(2~{S})-2-formamido-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-butanamide
M6L
M6L
表記:(phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{S})-2-oxidanyl-1-oxidanylidene-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]pentan-2-yl]carbamate
組成式:C26 H36 N4 O5
SMILES:CCC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)NCc2ccccn2
InChi:InChI=1S/C26H36N4O5/c1-4-10-21(23(31)25(33)28-16-20-13-8-9-14-27-20)29-24(32)22(15-18(2)3)30-26(34)35-17-19-11-6-5-7-12-19/h5-9,11-14,18,21-23,31H,4,10,15-17H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)/t21-,22-,23-/m0/s1
定義日:2022-07-25
最終更新日:2024-09-27
公開日:2023-08-02
識別子（ID）:(phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{S})-2-oxidanyl-1-oxidanylidene-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]pentan-2-yl]carbamate
O95
O95
表記:{(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone
組成式:C17 H17 F3 N4 O3 S
SMILES:FC(F)(F)c1cc2nc(sc2c(c1C)NO)C4=NC(C(=O)N3CCCC3)CO4
InChi:InChI=1S/C17H17F3N4O3S/c1-8-9(17(18,19)20)6-10-13(12(8)23-26)28-15(22-10)14-21-11(7-27-14)16(25)24-4-2-3-5-24/h6,11,23,26H,2-5,7H2,1H3/t11-/m0/s1
定義日:2014-04-04
最終更新日:2024-09-27
公開日:2015-10-28
識別子（ID）:{(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone
NTA
NTA
表記:NITRILOTRIACETIC ACID
組成式:C6 H9 N O6
SMILES:O=C(O)CN(CC(=O)O)CC(=O)O
InChi:InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)
定義日:1999-09-02
最終更新日:2024-09-27
識別子（ID）:2,2',2''-nitrilotriacetic acid
JQI
JQI
表記:[(1R)-1-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid
組成式:C31 H55 B N8 O6
SMILES:CC(C)C[CH](NC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc1cccc(CCC(=O)C(C)NC(N)=N)c1)B(O)O
InChi:InChI=1S/C31H55BN8O6/c1-20(2)17-27(32(45)46)40-30(44)25(12-5-7-16-34)39-29(43)24(11-4-6-15-33)38-28(42)19-23-10-8-9-22(18-23)13-14-26(41)21(3)37-31(35)36/h8-10,18,20-21,24-25,27,45-46H,4-7,11-17,19,33-34H2,1-3H3,(H,38,42)(H,39,43)(H,40,44)(H4,35,36,37)/t21?,24-,25-,27-/m0/s1
別名:(2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL
定義日:2022-05-06
最終更新日:2024-09-27
公開日:2022-06-22
識別子（ID）:[(1~{R})-1-[[(2~{S})-6-azanyl-2-[[(2~{S})-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid
L0S
L0S
表記:methyl (R)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidate
組成式:C8 H19 N2 O2 P
SMILES:COP(/N=C(/N(CC)CC)C)(=O)C
InChi:InChI=1S/C8H19N2O2P/c1-6-10(7-2)8(3)9-13(5,11)12-4/h6-7H2,1-5H3/b9-8+/t13-/m1/s1
別名:A-232
定義日:2019-01-30
最終更新日:2024-09-27
公開日:2020-07-01
識別子（ID）:methyl (R)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidate
QQ8
QQ8
表記:(4~{S})-4-azanyl-5-formamido-pentanamide
組成式:C6 H13 N3 O3
SMILES:N[CH](CCC(N)=O)CNC(O)=O
InChi:InChI=1S/C6H13N3O3/c7-4(1-2-5(8)10)3-9-6(11)12/h4,9H,1-3,7H2,(H2,8,10)(H,11,12)/t4-/m0/s1
定義日:2020-07-23
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:[(2~{S})-2,5-bis(azanyl)-5-oxidanylidene-pentyl]carbamic acid
LED
LED
表記:(4R)-5-OXO-L-LEUCINE
組成式:C6 H11 N O3
SMILES:O=CC(C)CC(N)C(=O)O
InChi:InChI=1S/C6H11NO3/c1-4(3-8)2-5(7)6(9)10/h3-5H,2,7H2,1H3,(H,9,10)/t4-,5+/m1/s1
定義日:2006-06-07
最終更新日:2024-09-27
識別子（ID）:(4R)-5-oxo-L-leucine
TYN
TYN
表記:AMINOBENZOFURAZAN-O-TYROSINE
組成式:C15 H16 N4 O4
SMILES:O=C(O)C(N)Cc3ccc(Oc2ccc(c1NONc12)N)cc3
InChi:InChI=1S/C15H16N4O4/c16-10-5-6-12(14-13(10)18-23-19-14)22-9-3-1-8(2-4-9)7-11(17)15(20)21/h1-6,11,18-19H,7,16-17H2,(H,20,21)/t11-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:O-(7-amino-1,3-dihydro-2,1,3-benzoxadiazol-4-yl)-L-tyrosine
BA0
BA0
表記:(7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C27 H31 N5 O3
SMILES:C1CN(C(CC)=O)CCC1C3CCNc2c(C(N)=O)c(nn23)c4ccc(cc4)Oc5ccccc5
InChi:InChI=1S/C27H31N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h3-11,18,22,29H,2,12-17H2,1H3,(H2,28,34)/t22-/m0/s1
別名:Zanubrutinib
定義日:2019-01-30
最終更新日:2024-09-27
公開日:2019-10-23
識別子（ID）:(7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
MME
MME
表記:N-METHYL METHIONINE
組成式:C6 H13 N O2 S
SMILES:O=C(O)C(NC)CCSC
InChi:InChI=1S/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1
定義日:1999-10-14
最終更新日:2024-09-27
識別子（ID）:N-methyl-L-methionine
TYO
TYO
表記:(4Z,6E)-2-AMINO-7-HYDROPEROXY-4-[(E)-2-HYDROXYVINYL]HEPTA-4,6-DIENOIC ACID
組成式:C9 H13 N O5
SMILES:O=C(O)C(N)CC(C=CO)=CC=COO
InChi:InChI=1S/C9H13NO5/c10-8(9(12)13)6-7(3-4-11)2-1-5-15-14/h1-5,8,11,14H,6,10H2,(H,12,13)/b4-3?,5-1+,7-2+/t8-/m0/s1
定義日:2006-09-22
最終更新日:2024-09-27
識別子（ID）:(2S,4Z,6E)-2-amino-7-hydroperoxy-4-[(E)-2-hydroxyethenyl]hepta-4,6-dienoic acid
LEF
LEF
表記:(4S)-5-FLUORO-L-LEUCINE
組成式:C6 H12 F N O2
SMILES:FCC(CC(N)C(=O)O)C
InChi:InChI=1S/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5-/m0/s1
定義日:2003-05-13
最終更新日:2024-09-27
識別子（ID）:(4S)-5-fluoro-L-leucine

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